7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane

C30H33ClFN5OS — CID 167591991

About 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane

7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane (PubChem CID 167591991) has the molecular formula C30H33ClFN5OS and a molecular weight of 566.15 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane
• PubChem CID: 167591991
• Molecular Formula: C30H33ClFN5OS
• Molecular Weight: 566.15 g/mol
• Exact Mass: 565.21
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane
• SMILES: Cc1cc(CN(Cc2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)[C@H]2CCCN(c3cccnc3)C2)ccn1.S
• InChI: InChI=1S/C30H31ClFN5O.H2S/c1-20-12-21(8-10-34-20)16-36(25-5-3-11-35(19-25)24-4-2-9-33-15-24)17-22-18-37(23-6-7-23)29-14-27(31)28(32)13-26(29)30(22)38;/h2,4,8-10,12-15,18,23,25H,3,5-7,11,16-17,19H2,1H3;1H2/t25-;/m0./s1
• InChIKey: IOARMQDYTLNZIF-UQIIZPHYSA-N
• XLogP: 6.01
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.15
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane?

The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane (CID 167591991) is 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane is Cc1cc(CN(Cc2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)[C@H]2CCCN(c3cccnc3)C2)ccn1.S.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane?

The InChIKey is IOARMQDYTLNZIF-UQIIZPHYSA-N. The full InChI is InChI=1S/C30H31ClFN5O.H2S/c1-20-12-21(8-10-34-20)16-36(25-5-3-11-35(19-25)24-4-2-9-33-15-24)17-22-18-37(23-6-7-23)29-14-27(31)28(32)13-26(29)30(22)38;/h2,4,8-10,12-15,18,23,25H,3,5-7,11,16-17,19H2,1H3;1H2/t25-;/m0./s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane?

7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane has a molecular weight of 566.15 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane is sourced from PubChem (CID 167591991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).